27,27-dimethyloctacosylbenzene

C36H66 — CID 140589361

IUPAC27,27-dimethyloctacosylbenzene
SMILESCC(C)(C)CCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1
InChIInChI=1S/C36H66/c1-36(2,3)34-30-25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-27-31-35-32-28-26-29-33-35/h26,28-29,32-33H,4-25,27,30-31,34H2,1-3H3
InChIKeyGBYYPMHLQZYOEB-UHFFFAOYSA-N
MW498.92 g/mol
LogP13.03
Rot. Bonds26

About 27,27-dimethyloctacosylbenzene

27,27-dimethyloctacosylbenzene (PubChem CID 140589361) has the molecular formula C36H66 and a molecular weight of 498.92 g/mol. Its IUPAC name is 27,27-dimethyloctacosylbenzene.

Molecular Properties

Compound Name27,27-dimethyloctacosylbenzene
PubChem CID140589361
Molecular FormulaC36H66
Molecular Weight498.92 g/mol
Exact Mass498.52
IUPAC Name27,27-dimethyloctacosylbenzene
SMILESCC(C)(C)CCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1
InChIInChI=1S/C36H66/c1-36(2,3)34-30-25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-27-31-35-32-28-26-29-33-35/h26,28-29,32-33H,4-25,27,30-31,34H2,1-3H3
InChIKeyGBYYPMHLQZYOEB-UHFFFAOYSA-N
XLogP13.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.92
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(10,10-dimethylundecyl)benzene
CID 151982772
2-methyl-6-phenylhexan-2-ol
CID 12716611
(2-methyl-6-phenylhexan-2-yl)benzene
CID 57113008
4-phenylbutylbenzene
CID 141301927
2-(4,4-dimethylpentylsulfanyl)ethylbenzene
CID 66794425
9,10-bis(10,10-dimethylundecyl)anthracene
CID 150041861
4-(9,9-dimethyldecyl)-1-methylpyridin-1-ium iodide
CID 71337832
2-methyl-2-(4-phenylbutyl)propanedioic acid
CID 22618855
3,3-dimethyl-15-phenylpentadecanoic acid
CID 2737130
2-tert-butyl-2-(5-phenylpentyl)propanedioic acid
CID 139782915
methane;4-phenylbutylbenzene
CID 173386802
hafnium;4-phenylbutylbenzene
CID 175889972

Frequently Asked Questions

What is the IUPAC name of 27,27-dimethyloctacosylbenzene?
The IUPAC name of 27,27-dimethyloctacosylbenzene (CID 140589361) is 27,27-dimethyloctacosylbenzene.
What is the SMILES notation for 27,27-dimethyloctacosylbenzene?
The canonical SMILES for 27,27-dimethyloctacosylbenzene is CC(C)(C)CCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1.
What is the InChIKey of 27,27-dimethyloctacosylbenzene?
The InChIKey is GBYYPMHLQZYOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H66/c1-36(2,3)34-30-25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-27-31-35-32-28-26-29-33-35/h26,28-29,32-33H,4-25,27,30-31,34H2,1-3H3.
What are the key properties of 27,27-dimethyloctacosylbenzene?
27,27-dimethyloctacosylbenzene has a molecular weight of 498.92 g/mol, XLogP of 13.03, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 27,27-dimethyloctacosylbenzene is sourced from PubChem (CID 140589361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).